Molecule card · MolClass #51729
14729021
14729021: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14729021Mitochondrial Fusion · compound_name
- MolClass ID
- 51729
- InChIKey
- CSHMWWQNHDCIRA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C4CCc1ccccc1C4(=NN3(Cc2ccc(cc2)Cl))
- Standard InChI
- InChI=1S/C19H15ClN2O/c20-16-9-5-13(6-10-16)12-22-18(23)11-15-8-7-14-3-1-2-4-17(14)19(15)21-22/h1-6,9-11H,7-8,12H2
- Stored Murcko scaffold
- N1=C2c3ccccc3CCC2=C[CH]N1Cc4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.789 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.456
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 14729021